1-(8-methylnonyl)-4-pentylbenzene

C21H36 — CID 158864216

IUPAC1-(8-methylnonyl)-4-pentylbenzene
SMILESCCCCCc1ccc(CCCCCCCC(C)C)cc1
InChIInChI=1S/C21H36/c1-4-5-9-13-20-15-17-21(18-16-20)14-11-8-6-7-10-12-19(2)3/h15-19H,4-14H2,1-3H3
InChIKeyIVROSQKXOHSPDX-UHFFFAOYSA-N
MW288.52 g/mol
LogP6.96
Rot. Bonds12

About 1-(8-methylnonyl)-4-pentylbenzene

1-(8-methylnonyl)-4-pentylbenzene (PubChem CID 158864216) has the molecular formula C21H36 and a molecular weight of 288.52 g/mol. Its IUPAC name is 1-(8-methylnonyl)-4-pentylbenzene.

Molecular Properties

Compound Name1-(8-methylnonyl)-4-pentylbenzene
PubChem CID158864216
Molecular FormulaC21H36
Molecular Weight288.52 g/mol
Exact Mass288.28
IUPAC Name1-(8-methylnonyl)-4-pentylbenzene
SMILESCCCCCc1ccc(CCCCCCCC(C)C)cc1
InChIInChI=1S/C21H36/c1-4-5-9-13-20-15-17-21(18-16-20)14-11-8-6-7-10-12-19(2)3/h15-19H,4-14H2,1-3H3
InChIKeyIVROSQKXOHSPDX-UHFFFAOYSA-N
XLogP6.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.52
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(6-methylheptyl)-4-pentylbenzene
CID 158425503
1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767194
1-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene
CID 139767207
1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767251
1,4-bis(8-methylnonyl)benzene;phosphorous acid
CID 175244550
1-(6-methylheptyl)-4-(2-methylpropyl)benzene
CID 140836779
5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine
CID 139626601
2-[4-(6-methylheptyl)phenyl]-5-tridecylpyrimidine
CID 139803505
5-(9-methyldecyl)-2-(4-undecylphenyl)pyrimidine
CID 139803494
2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine
CID 139803492
5-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine
CID 139601503
1-butyl-4-nonylbenzene
CID 59545302

Frequently Asked Questions

What is the IUPAC name of 1-(8-methylnonyl)-4-pentylbenzene?
The IUPAC name of 1-(8-methylnonyl)-4-pentylbenzene (CID 158864216) is 1-(8-methylnonyl)-4-pentylbenzene.
What is the SMILES notation for 1-(8-methylnonyl)-4-pentylbenzene?
The canonical SMILES for 1-(8-methylnonyl)-4-pentylbenzene is CCCCCc1ccc(CCCCCCCC(C)C)cc1.
What is the InChIKey of 1-(8-methylnonyl)-4-pentylbenzene?
The InChIKey is IVROSQKXOHSPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36/c1-4-5-9-13-20-15-17-21(18-16-20)14-11-8-6-7-10-12-19(2)3/h15-19H,4-14H2,1-3H3.
What are the key properties of 1-(8-methylnonyl)-4-pentylbenzene?
1-(8-methylnonyl)-4-pentylbenzene has a molecular weight of 288.52 g/mol, XLogP of 6.96, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methylnonyl)-4-pentylbenzene is sourced from PubChem (CID 158864216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).